N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C24H17N3O3S — CID 1340554

IUPACN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H17N3O3S/c1-14-10-11-16(23-25-17-7-3-5-9-20(17)30-23)12-18(14)26-24(31)27-22(28)21-13-15-6-2-4-8-19(15)29-21/h2-13H,1H3,(H2,26,27,28,31)
InChIKeyBZMVGAFWPUQNHC-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.68
Rot. Bonds3

About N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1340554) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1340554
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC NameN-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H17N3O3S/c1-14-10-11-16(23-25-17-7-3-5-9-20(17)30-23)12-18(14)26-24(31)27-22(28)21-13-15-6-2-4-8-19(15)29-21/h2-13H,1H3,(H2,26,27,28,31)
InChIKeyBZMVGAFWPUQNHC-UHFFFAOYSA-N
XLogP5.68
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1340554) is N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is BZMVGAFWPUQNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c1-14-10-11-16(23-25-17-7-3-5-9-20(17)30-23)12-18(14)26-24(31)27-22(28)21-13-15-6-2-4-8-19(15)29-21/h2-13H,1H3,(H2,26,27,28,31).
What are the key properties of N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1340554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).